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Lycodine

PubChem CID: 5462443

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Compound Synonyms Lycodine, 20316-18-1, UNII-7K0NX2M1NN, 7K0NX2M1NN, LYCODINE [MI], LYCODINE, (-)-, C09876, (1R,9S,10R,16R)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene, (1S,9R,10R,16R)-16-Methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene, 1H-5,10B-PROPANO-1,7-PHENANTHROLINE, 2,3,4,4A,5,6-HEXAHYDRO-12-METHYL-, (4AR,5S,10BR,12R)-, 1H-5,10b-Propano-1,7-phenanthroline, 2,3,4,4a,5,6-hexahydro-12-methyl-, (4aR-(4aalpha,5alpha,10balpha,12R*))-, (1R,9S,10R,16R)-16-methyl-6,14-diazatetracyclo(7.5.3.01,10.02,7)heptadeca-2(7),3,5-triene, 1H-5,10b-Propano-1,7-phenanthroline, lycodine deriv., SureCN12487986, CHEBI:6591, SCHEMBL12487986, DTXSID90942465, 1H-5,10b-Propano-1,7-phenanthroline, 2,3,4,4a,5,6-hexahydro-12-methyl-, [4aR-(4a.alpha.,5.alpha.,10b.alpha.,12R*)]-, AKOS040752797, NS00094165, Q5975178, 12-Methyl-2,3,4,4a,5,6-hexahydro-1H-5,10b-propano-1,7-phenanthroline, (4AR-(4A.ALPHA.,5.ALPHA.,10B.ALPHA.,12R*))-2,3,4,4A,5,6-HEXAHYDRO-12-METHYL-1H-5,10B-PROPANO-1,7-PHENANTHROLINE
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 24.9
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CC1CCCC23CCCCC13
Deep Smiles C[C@@H]C[C@H]Ccc[C@@]C8)[C@@H]6CCCN6))))))cccn6
Heavy Atom Count 18.0
Classyfire Class Phenanthrolines
Scaffold Graph Node Level C1CNC23CCCC(CC4NCCCC42)C3C1
Isotope Atom Count 0.0
Molecular Complexity 329.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (1R,9S,10R,16R)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 2.6
Gsk 4 400 Rule True
Molecular Formula C16H22N2
Scaffold Graph Node Bond Level c1cnc2c(c1)C13CCCC(C2)C1CCCN3
Prediction Swissadme 0.0
Inchi Key JJPMUZRSJKMFRK-OQMKEHIESA-N
Silicos It Class Moderately soluble
Fcsp3 0.6875
Logs -2.02
Rotatable Bond Count 0.0
Logd 2.404
Synonyms lycodine
Esol Class Soluble
Functional Groups CNC, cnc
Compound Name Lycodine
Prediction Hob Swissadme 0.0
Exact Mass 242.178
Formal Charge 0.0
Monoisotopic Mass 242.178
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 242.36
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.2399358666666664
Inchi InChI=1S/C16H22N2/c1-11-8-12-9-15-14(5-2-6-17-15)16(10-11)13(12)4-3-7-18-16/h2,5-6,11-13,18H,3-4,7-10H2,1H3/t11-,12+,13-,16-/m1/s1
Smiles C[C@@H]1C[C@H]2CC3=C(C=CC=N3)[C@@]4(C1)[C@@H]2CCCN4
Nring 4.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Lysine alkaloids